methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C13H19NO5S — CID 94199262

IUPACmethyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCS(=O)(=O)[C@@H](C)C(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C13H19NO5S/c1-6-20(17,18)9(4)12(15)11-7(2)10(8(3)14-11)13(16)19-5/h9,14H,6H2,1-5H3/t9-/m0/s1
InChIKeyBOQBZJKXICATBE-VIFPVBQESA-N
MW301.36 g/mol
LogP1.42
Rot. Bonds5

About methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 94199262) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID94199262
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCS(=O)(=O)[C@@H](C)C(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C13H19NO5S/c1-6-20(17,18)9(4)12(15)11-7(2)10(8(3)14-11)13(16)19-5/h9,14H,6H2,1-5H3/t9-/m0/s1
InChIKeyBOQBZJKXICATBE-VIFPVBQESA-N
XLogP1.42
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
CID 94199261
methyl 5-[(2R)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 96542869
methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 96542870
methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18079363
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
methyl 2,4-dimethyl-5-[(2S)-2-(4-propylpyridin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8877555
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 166201370
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381
methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16521881

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 94199262) is methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCS(=O)(=O)[C@@H](C)C(=O)c1[nH]c(C)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BOQBZJKXICATBE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO5S/c1-6-20(17,18)9(4)12(15)11-7(2)10(8(3)14-11)13(16)19-5/h9,14H,6H2,1-5H3/t9-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 94199262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).